1-(cyclohexylmethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 770869
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c([nH]2)cccc3C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-6-5-9-18-21(15)25-19(24-18)12-23-22(28)17-10-11-20(27)26(14-17)13-16-7-3-2-4-8-16/h5-6,9,16-17H,2-4,7-8,10-14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: JMNIVTCHROSKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.981256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3642478
• LogD (pH = 7.4): 2.5916781
• Log P: 2.5956233
• 摩尔折射率: 108.1967 cm^3
• 极化性: 43.147343 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.55
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5